5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide

C18H15BrClF3N2O3S — CID 54787042

IUPAC5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H15BrClF3N2O3S/c1-27-6-7-28-15-5-3-11(19)9-12(15)16(26)25-17(29)24-14-8-10(18(21,22)23)2-4-13(14)20/h2-5,8-9H,6-7H2,1H3,(H2,24,25,26,29)
InChIKeyGZWINCIKMLZDQK-UHFFFAOYSA-N
MW511.75 g/mol
LogP5.27
Rot. Bonds6

About 5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide

5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 54787042) has the molecular formula C18H15BrClF3N2O3S and a molecular weight of 511.75 g/mol. Its IUPAC name is 5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID54787042
Molecular FormulaC18H15BrClF3N2O3S
Molecular Weight511.75 g/mol
Exact Mass509.96
IUPAC Name5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H15BrClF3N2O3S/c1-27-6-7-28-15-5-3-11(19)9-12(15)16(26)25-17(29)24-14-8-10(18(21,22)23)2-4-13(14)20/h2-5,8-9H,6-7H2,1H3,(H2,24,25,26,29)
InChIKeyGZWINCIKMLZDQK-UHFFFAOYSA-N
XLogP5.27
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.75
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-propoxybenzamide
CID 54787114
2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 54787028
5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357551
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721
5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 46762788
5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357668
5-bromo-N-[(4-hydroxyphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357450
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17357499
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343583
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350952
5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357629

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 54787042) is 5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is GZWINCIKMLZDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClF3N2O3S/c1-27-6-7-28-15-5-3-11(19)9-12(15)16(26)25-17(29)24-14-8-10(18(21,22)23)2-4-13(14)20/h2-5,8-9H,6-7H2,1H3,(H2,24,25,26,29).
What are the key properties of 5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 511.75 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 54787042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).